Basic Information
Formula
Th2Be23Ni3
MP-ID
mp-3293547
Elements
3
Sites
28
Density
4.9758
g/cm³
Volume
282.81
ų
Cell a
7.3432
Å
Cell b
7.3432
Å
Cell c
7.3925
Å
α Angle
119.78
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.63 | 6.0560 | 12.3 | (0,0,1) |
| 17.02 | 5.2097 | 100.0 | (0,1,0) |
| 24.08 | 3.6961 | 65.3 | (1,0,1) |
| 24.24 | 3.6716 | 45.7 | (1,1,-1) |
| 28.43 | 3.1397 | 3.7 | (1,1,0) |
| 28.43 | 3.1397 | 7.5 | (2,-1,-1) |
| 29.50 | 3.0280 | 7.1 | (0,0,2) |
| 29.77 | 3.0012 | 49.2 | (2,0,0) |
| 34.43 | 2.6048 | 8.5 | (0,2,0) |
| 34.43 | 2.6048 | 16.9 | (2,0,-2) |
| 38.54 | 2.3361 | 39.6 | (1,1,1) |
| 38.54 | 2.3361 | 19.8 | (1,1,-3) |
| 38.75 | 2.3237 | 44.7 | (1,2,-1) |
| 42.26 | 2.1387 | 19.5 | (0,1,2) |
| 42.55 | 2.1245 | 33.3 | (2,1,0) |
| 42.65 | 2.1198 | 28.4 | (3,0,-1) |
| 45.33 | 2.0008 | 2.3 | (3,0,-2) |
| 49.31 | 1.8481 | 2.1 | (2,0,2) |
| 49.31 | 1.8481 | 4.2 | (2,-2,-2) |
| 49.66 | 1.8358 | 6.8 | (2,2,-2) |
| 51.67 | 1.7689 | 3.3 | (2,-1,3) |
| 52.10 | 1.7555 | 1.0 | (3,1,-2) |
| 52.37 | 1.7469 | 4.6 | (1,0,3) |
| 52.37 | 1.7469 | 2.3 | (0,1,-4) |
Energy Properties
Formation Energy/atom
-0.26848
eV/atom
Energy/atom
-10.36380
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.3638
eV/atom
Volume/atom
10.10
ų
c/a Ratio
1.0067
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.821
Element Family
Alkali-AlkEarth
Solute Fraction
0.179
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.5894
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
4.9003
J/mol·K
Ω Parameter
1.1259
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.854%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1315
smaller = more stable mixing
VEC
2.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.041
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5365
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293547
Reference Citation
The crystal structure and related material properties of Th2Be23Ni3 were obtained from the Materials Project database (MP-ID: mp-3293547, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Th2Be23Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34324133
_cell_length_b 7.34324091
_cell_length_c 7.39252270
_cell_angle_alpha 119.77971851
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999740
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Be23Ni3
_chemical_formula_sum 'Th2 Be23 Ni3'
_cell_volume 282.80772895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.75084045 0.50168291 0.25252436 1.0
Th Th1 1 0.25368522 0.50737044 0.76105466 1.0
Be Be2 1 0.00061995 0.00123890 0.00185885 1.0
Be Be3 1 0.43381431 0.65104474 0.21757859 1.0
Be Be4 1 0.56653384 0.00034816 0.21757859 1.0
Be Be5 1 0.21723043 0.78376527 0.21757859 1.0
Be Be6 1 0.06794217 0.00295184 0.29037568 1.0
Be Be7 1 0.93500867 0.22243351 0.29037568 1.0
Be Be8 1 0.28742383 0.35536600 0.29037568 1.0
Be Be9 1 0.43485031 0.21995221 0.43096318 1.0
Be Be10 1 0.21101097 0.64586027 0.43096318 1.0
Be Be11 1 0.78510290 0.99611287 0.43096418 1.0
Be Be12 1 0.50202314 0.00404628 0.50607042 1.0
Be Be13 1 0.21144572 0.00062736 0.56376050 1.0
Be Be14 1 0.56313414 0.77457886 0.56376050 1.0
Be Be15 1 0.78918064 0.35231578 0.56376050 1.0
Be Be16 1 0.71010254 0.64617536 0.70952837 1.0
Be Be17 1 0.06335201 0.77345455 0.70952837 1.0
Be Be18 1 0.93607282 0.99942583 0.70952937 1.0
Be Be19 1 0.56482875 0.35220643 0.78270175 1.0
Be Be20 1 0.43049732 0.99532507 0.78270275 1.0
Be Be21 1 0.78737768 0.21787400 0.78270275 1.0
Be Be22 1 0.29218006 0.23160350 0.93811687 1.0
Be Be23 1 0.70651537 0.99869444 0.93811787 1.0
Be Be24 1 0.93942344 0.64593781 0.93811787 1.0
Ni Ni25 1 0.29962212 0.00449248 0.05980331 1.0
Ni Ni26 1 0.05531083 0.35493395 0.05980331 1.0
Ni Ni27 1 0.70486936 0.76018019 0.05980331 1.0
